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BDBM50022931

E3L044308
Internal ID: BDB044308
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044308/BDB044308.sdf
Basic Properties
Compound ID
E3L044308
Internal ID
BDB044308
Molecular formula
C20H21N5O
Molecular weight
347.422000
Exact mass
347.174610
XLogP
3.0316
TPSA
75.6000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 54.00000000 nM
2 activity record(s) imported
InChIKey
CZAHTSYZRWGJOH-UHFFFAOYSA-N
SMILES
CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
Aliases
BDBM50022931 (preferred) N-(1-benzylpyrazol-4-yl)-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide (source_name) BDBM50022931 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50022931 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022931 Open - 10.1021/jm500550e PMID: 24918870
PubChem CID73292907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044308/BDB044308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044308/BDB044308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044308/BDB044308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044308/BDB044308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044308/BDB044308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022931 Ki 54 nM High DOI: 10.1021/jm500550e
PMID: 24918870 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50022931 Ki 440 nM Moderate DOI: 10.1021/jm500550e
PMID: 24918870 		1